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XIV.K.1. (III.G.4.)

Transition State Energies for H + H2 = H2 + H


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Energies in kJ/mol relative to reactant
Methods with predefined basis sets
semi-empirical AM1 -12.8
PM3 -85.3

Energies in kJ/mol relative to reactant
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 71.1 75.0 74.8 73.9 70.5 73.6 70.1  
ROHF   5470.6            
density functional B3LYP 15.0 18.4 17.2   13.2 17.8 13.2  
mPW1PW91 22.3 26.5 24.8   20.6 24.5    
Moller Plesset perturbation MP2 69.7 71.9 64.0 57.6 55.6 55.3 52.9 31.5
Quadratic configuration interaction QCISD 60.5 62.3 54.7   43.9 43.0    
Coupled Cluster CCD 64.1 65.8 58.5 48.8 47.9 47.0 44.1 46.1
CCSD 60.5 62.3 54.8 44.9 43.9 43.1 40.1 42.1
CCSD(T) 60.3 62.0 54.1 43.9 43.1 41.9 39.1 40.9
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.